[Debichem-devel] Bug#640118: ITP: rdkit -- Collection of cheminformatics and machine-learning software

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: Michael Banck <mbanck at debian.org>


* Package name    : rdkit
  Version         : 201106
  Upstream Author : Greg Landrum and Julie Penzotti
* URL             : http://www.rdkit.org/
* License         : BSD
  Programming Lang: C++, Python
  Description     : Collection of cheminformatics and machine-learning software
 RDKit is a Python/C++ based cheminformatics and machine-learning
 software environment.  Features Include:
 .
  * Chemical reaction handling and transforms
  * Substructure searching with SMARTS
  * Canonical SMILES
  * Molecule-molecule alignment
  * Large number of descriptors
  * Fragmentation using RECAP rules
  * 2D coordinate generation and depiction
  * 3D coordinate generation using geometry embedding
  * UFF forcefield
  * Calculation of (R/S) stereochemistry codes
  * Pharmacophore searching
  * Calculation of shape similarity
  * Atom pairs and topological torsions fingerprints
  * Feature maps and feature-maps vectors
  * Machine-learning algorithms
  * Gasteiger-Marsili partial charge calculation
 .
 File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit
 binary format.


Michael